3H-1,2-Benzodithiol-3-one-1,1-dioxide
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3H-1,2-Benzodithiol-3-one-1,1-dioxide
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CAS No:
66304-01-6
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Formula:
C7H4O3S2
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Chemical Name:
3H-1,2-Benzodithiol-3-one-1,1-dioxide
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Synonyms:
3H-1,2-BENZODITHIOL-3-ONE 1,1-DIOXIDE;3H-1,2-BENZODITHIOL-ONE 1,1-DIOXIDE;3H-1,2-BENZODITHIO-3-ONE-1,1-DIOXIDE;BEAUCAGE REAGENT;3H-1,2-BENZODITHIOL-3-ONE 1,1-DIOXIDE, 9 9%;BSS;3H-1,2-BENZODITHIOLE-3-ONE-1,1-DIOXIDE(BSS);3H-1,2-BENZODITHIOL-3-ONE1,1-DIOXIDE(BSS)
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CAS No:
3H-1,2-Benzodithiol-3-one-1,1-dioxide Basic Attributes
200.23
199.960190
4180332
-0
DTXSID10388381
29309090
Characteristics
84.9
1.1
1.7±0.1 g/cm3
103-107 °C(lit.)
414.6°C at 760 mmHg
204.6±24.0 °C
1.690
2-8°C
3H-1,2-Benzodithiol-3-one-1,1-dioxide Use and Manufacturing
Compound 301: (Sp)-CAGT-phosphorothioate (R = H): ( 'p)-CAGT-H- phosphonate-oxalyl linker-CPG was treated by 0.2 M Beaucage Reagent/CH3CN-BSA (9: 1 , v/v), stirred for 1 h at rt, then washed successively with CS2 and acetonitrile and dried under reduced pressure. The resultant CPG was treated with 2 mL of 28percent aqueous NH3 and stirred fori 8 h at rt. After removal of NH3 under reduced pressure, the resulting product was analyzed by LC/MS and HPLC.Example 23 (2R)-Bis(2-cyanoethyl)-2-octanoylamino-2-phenylethylthiophosphate To a solution of the compound prepared in Reference example 8 (1.16 g) in acetonitrile (11 ml) was added 3H-1, 2-benzodithiol-3-one 1, 1-dioxide (590 mg), the mixture was stirred for 1 hour at room temperature. The reaction mixture was concentrated. The residue was purified by column chromatography on silica gel (hexane:ethyl acetate=1:1) to give the compound (797 mg) of the present invention having the following physical data. TLC: Rf 0.24(Hexane:Ethyl acetate=1:1); NMR(CDCl3): delta7.50-7.22(m, 5H), 6.28(d, J=8.4 Hz, 1H), 5.40-5.30(m, 1H), 4.40-4.26(m, 2H), 4.26-4.00(m, 4H), 2.75-2.60(m, 4H), 2.26(t, J=7.5 Hz, 2H), 1.78-1.50(m, 2H), 1.50-1.18(m, 8H), 0.88(t, J=6.6 Hz, 3H).
Computed Properties
Molecular Weight:200.2
XLogP3:1.1
Hydrogen Bond Acceptor Count:4
Exact Mass:199.96018633
Monoisotopic Mass:199.96018633
Topological Polar Surface Area:84.9
Heavy Atom Count:12
Complexity:301
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3H-1,2-Benzodithiol-3-one-1,1-dioxide
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